6-{[methyl(propan-2-yl)amino]methyl}-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 823497
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(C)C)C)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(C(C)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c1-12(2)25(3)11-15-7-8-16(18(27)24-15)17(26)23-10-13-5-4-6-14(9-13)19(20,21)22/h4-9,12H,10-11H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: WFJANOUADIASQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(propan-2-yl)amino]methyl}-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[isopropyl(methyl)amino]methyl}-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyridine-3-carboxamide
• 别名: 6-{[isopropyl(methyl)amino]methyl}-2-oxo-N-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.185448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5469003
• LogD (pH = 7.4): 1.2145283
• Log P: 2.129672
• 摩尔折射率: 99.6818 cm^3
• 极化性: 36.2065 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.96
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5